3-[[(2S)-oxan-2-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one

C19H17F3N2O4 — CID 142412648

IUPAC3-[[(2S)-oxan-2-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
SMILESO=c1oc2ccc(-c3ccc(OC(F)(F)F)cc3)nc2n1C[C@@H]1CCCCO1
InChIInChI=1S/C19H17F3N2O4/c20-19(21,22)28-13-6-4-12(5-7-13)15-8-9-16-17(23-15)24(18(25)27-16)11-14-3-1-2-10-26-14/h4-9,14H,1-3,10-11H2/t14-/m0/s1
InChIKeyGVMZYHUHKFOQMB-AWEZNQCLSA-N
MW394.35 g/mol
LogP4.12
Rot. Bonds4

About 3-[[(2S)-oxan-2-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one

3-[[(2S)-oxan-2-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one (PubChem CID 142412648) has the molecular formula C19H17F3N2O4 and a molecular weight of 394.35 g/mol. Its IUPAC name is 3-[[(2S)-oxan-2-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name3-[[(2S)-oxan-2-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
PubChem CID142412648
Molecular FormulaC19H17F3N2O4
Molecular Weight394.35 g/mol
Exact Mass394.11
IUPAC Name3-[[(2S)-oxan-2-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
SMILESO=c1oc2ccc(-c3ccc(OC(F)(F)F)cc3)nc2n1C[C@@H]1CCCCO1
InChIInChI=1S/C19H17F3N2O4/c20-19(21,22)28-13-6-4-12(5-7-13)15-8-9-16-17(23-15)24(18(25)27-16)11-14-3-1-2-10-26-14/h4-9,14H,1-3,10-11H2/t14-/m0/s1
InChIKeyGVMZYHUHKFOQMB-AWEZNQCLSA-N
XLogP4.12
TPSA66.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-oxan-2-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
The IUPAC name of 3-[[(2S)-oxan-2-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one (CID 142412648) is 3-[[(2S)-oxan-2-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one.
What is the SMILES notation for 3-[[(2S)-oxan-2-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
The canonical SMILES for 3-[[(2S)-oxan-2-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one is O=c1oc2ccc(-c3ccc(OC(F)(F)F)cc3)nc2n1C[C@@H]1CCCCO1.
What is the InChIKey of 3-[[(2S)-oxan-2-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
The InChIKey is GVMZYHUHKFOQMB-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H17F3N2O4/c20-19(21,22)28-13-6-4-12(5-7-13)15-8-9-16-17(23-15)24(18(25)27-16)11-14-3-1-2-10-26-14/h4-9,14H,1-3,10-11H2/t14-/m0/s1.
What are the key properties of 3-[[(2S)-oxan-2-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
3-[[(2S)-oxan-2-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one has a molecular weight of 394.35 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-oxan-2-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one is sourced from PubChem (CID 142412648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).